MassBank Record: MSBNK-Eawag-EA020511
ACCESSION: MSBNK-Eawag-EA020511
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 205
CH$NAME: Ketoprofen
CH$NAME: 2-(3-benzoylphenyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14O3
CH$EXACT_MASS: 254.0943
CH$SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
CH$LINK: CAS
22071-15-4
CH$LINK: CHEBI
6128
CH$LINK: KEGG
C01716
CH$LINK: PUBCHEM
CID:3825
CH$LINK: INCHIKEY
DKYWVDODHFEZIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3693
CH$LINK: COMPTOX
DTXSID6020771
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 277.0843
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0900000000-1eb5023e779f64d2c54c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.01
77.0386 C6H5+ 1 77.0386 0.17
91.0543 C7H7+ 1 91.0542 0.59
93.0699 C7H9+ 1 93.0699 -0.29
95.0491 C6H7O+ 1 95.0491 -0.33
103.0543 C8H7+ 1 103.0542 0.32
105.0335 C7H5O+ 1 105.0335 0.46
121.0647 C8H9O+ 1 121.0648 -0.67
131.0492 C9H7O+ 1 131.0491 0.22
149.0599 C9H9O2+ 1 149.0597 1.3
166.0773 C13H10+ 1 166.0777 -2.36
177.0546 C10H9O3+ 1 177.0546 0.05
177.0658 C9H9N2O2+ 1 177.0659 -0.3
181.1012 C14H13+ 1 181.1012 0.02
191.0856 C15H11+ 1 191.0855 0.23
194.0726 C14H10O+ 1 194.0726 -0.29
209.0961 C15H13O+ 1 209.0961 -0.15
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
53.0385 5095.6 10
77.0386 45597.1 90
91.0543 2261.3 4
93.0699 5025 10
95.0491 4308.1 8
103.0543 28287.4 56
105.0335 501220.4 999
121.0647 4850.8 9
131.0492 33579.9 66
149.0599 3568.9 7
166.0773 4797.8 9
177.0546 74901.3 149
177.0658 12920.8 25
181.1012 6035.9 12
191.0856 3987.3 7
194.0726 59670.2 118
209.0961 65373.2 130
//